American Mineralogist Crystal Structure Database

18 matching records for this search.

Bouazzerite
 
Brugger J, Meisser N, Krivovichev S, Armbruster T, Favreau G
Download am/vol92/AM92_1630.pdf
American Mineralogist 92 (2007) 1630-1639
Mineralogy and crystal structure of bouazzerite from Bou Azzer, Anti-Atlas, Morocco:
Bi-As-Fe nanoclusters containing Fe3+ in trigonal prismatic coordination
Locality: Bou Azzer, Anti-Atlas, Morocco
_database_code_amcsd 0018980
13.6322 30.469 18.4671 90 91.134 90 P2_1/n
atom       x       y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1   .33234 .439265 .05963     .01694  .0176  .0157  .0176  .0002  .0009  .0013
Bi2   .38659 .271567 .19862     .01812  .0204  .0149  .0191  .0006  .0010 -.0009
Bi3   .35259 .423520 .37927     .01714  .0179  .0178  .0158  .0000  .0010 -.0004
Mg1       .5      .5     .5 .76   .022   .020   .027   .018  -.002  -.001  -.002
Co1       .5      .5     .5 .24   .022   .020   .027   .018  -.002  -.001  -.002
Fe1   .19098  .33957 .30552      .0196  .0202  .0187  .0200 -.0001   .002  .0006
Fe2   .55546  .35884 .29353      .0183  .0183  .0199  .0166  .0010  .0008 -.0007
Fe3   .15471  .42957 .21954      .0187  .0192  .0182  .0188  .0006  .0024 -.0006
Fe4   .54076  .35731 .12029      .0187  .0191  .0189  .0182  .0020  .0017  .0013
Fe5   .35571  .37933 .21313      .0153  .0179  .0139  .0141  .0017  .0002  .0014
Fe6   .51905  .44607 .20669      .0198  .0177  .0219  .0197  .0011  .0014 -.0006
Fe7   .17860  .34025 .13515      .0198  .0193  .0183  .0218  .0000   .002 -.0002
As1   .61733  .45153 .36421      .0172  .0141  .0202  .0173  .0001  .0001 -.0036
As2   .32019  .50594 .25068      .0177  .0188  .0158  .0187 -.0005  .0015 -.0002
As3   .39425  .29800 .38449      .0173  .0194  .0168  .0158  .0027  .0000  .0023
As4   .35232  .32830 .01404      .0183  .0213  .0175  .0161  .0027 -.0003 -.0012
As5   .09272  .42095 .38783      .0168  .0144  .0189  .0171  .0017  .0016 -.0020
As6   .12300  .25221 .21955      .0184  .0209  .0145  .0199 -.0016  .0021  .0018
As7   .58885  .44700 .04135      .0172  .0165  .0188  .0165 -.0013  .0013 -.0001
As8   .64960  .27860 .20621      .0205  .0194  .0221  .0199  .0060  .0007  .0010
As9   .06318  .42076 .05797      .0173  .0164  .0178  .0176  .0014 -.0001  .0009
Mg2    .1429  .45627 -.1023      .0119   .016   .011   .009  .0024   .002  .0012
Mg3    .3684  .60454  .1802      .0215   .024   .017   .025  -.003   .009  -.001
Mg4   -.1410  .45746  .4274      .0180   .019   .015   .020   .003   .000  -.007
Mg5    .3529  .21064  .4977      .0224   .027   .020   .020   .000   .001   .005
Mg6    .3875  .23984 -.0901      .0212   .020   .023   .021   .001   .000  -.002
O1     .4783   .4497 -.0015       .019
OH2    .1044   .3655  .2227       .014
O3     .6527   .3118  .2806       .022
O4     .1250   .2827  .2975       .024
O5     .4385   .4054  .1342       .011
O6     .2755   .3241  .2206       .014
O7     .2560   .4007  .2890       .013
O8     .4512   .4076  .2826       .014
O9     .1032   .3652  .3775       .020
Wat10  .4777   .5628  .1400       .025
O11    .0602   .4449  .1418       .020
O12    .0876   .3659  .0648       .022
O13    .4661   .3331  .2109       .016
O14    .4045   .2715  .4614       .020
O15    .0294   .2170  .2220       .026
O16    .2111   .4876  .2163       .021
O17    .5982   .4741  .2807       .019
OH18   .6067   .3917  .2046       .014
O19    .6770   .4706 -.0058       .017
O20    .5169   .4587  .4137       .020
O21   -.0482   .4262  .0181       .018
O22   -.0018   .4317  .4429       .022
O23    .3384   .4883  .3369       .021
O24    .5867   .4720  .1235       .015
O25    .2465   .3997  .1458       .018
O26    .3199   .3811 -.0049       .021
O27    .7147   .4750  .4033       .019
O28    .1967   .4413  .4252       .018
O29    .1023   .2859  .1477       .025
O30    .6178   .3920  .0510       .021
O31    .6379   .3103  .1311       .021
O32    .2901   .3281  .3822       .023
O33    .4650   .3243  .0504       .028
O34    .0698   .4430  .3039       .019
O35    .4876   .3343  .3752       .024
O36    .2727   .3094  .0754       .025
O37    .2315   .2254  .2110       .023
O38    .3258   .5597  .2553       .026
O39    .6383   .3963  .3561       .018
O40    .3912   .2613  .3141       .020
Wat41  .2649   .6473  .2237       .027
Wat42  .4774   .6339  .2394       .031
Wat43  .1706   .5226 -.0833       .023
Wat44  .2973   .4515 -.1091       .032
Wat45  .3853   .2589 -.1963       .026
Wat46  .4260   .5459  .4350       .039
O47    .7550   .2506  .2001       .030
O48    .4075   .4869  .1955       .022
Wat49  .2109   .2349  .5216       .034
Wat50 -.1601   .4707  .5362       .027
Wat51 -.1913   .3913  .4357       .033
O52    .3438   .3007 -.0626       .022
Wat53  .3954   .2249  .6036       .036
O54    .5528   .2445  .2139       .029
Wat55 -.0882   .5232  .4247       .029
Wat56  .2431   .2182 -.0983       .036
Wat57 -.0102   .4652 -.1074       .032
Wat58  .4272   .1750 -.1263       .030
Wat59  .6318   .5347  .4841       .028
Wat60  .5391   .2558 -.0870       .028
O61    .1509   .4456  .0088       .021
Wat62 -.1199   .4568  .3128       .032
Wat63  .3986   .2165  .0168       .034
Wat64  .3988   .6489  .0916       .038
Wat65  .4886   .1848  .4749       .041
Wat66  .3128   .1456  .5293       .037
Wat67  .2574   .5805  .1094       .039
Wat68  .1341   .4598 -.2162       .048
Wat69  .3000   .1981  .3935       .047
Wat70  .1369   .3884 -.1066       .053
Wat71 -.0910   .3445  .2200       .038
Wat72  .7911   .4167  .1951       .036
Wat73  .6594   .6333  .1730       .038
Wat74 -.2016   .4103  .6398       .051
Wat75  .2544   .1745  .0891       .046
Wat76  .0392   .5398  .3011       .059
Wat77  .5131   .1416  .0439       .055
Wat78  .1989   .3255  .5219       .050
Wat79  .6083   .2018  .3542       .064
Wat80  .4075   .6305  .4859       .065
Wat81  .1155   .2354  .0102       .059
Wat82  .5475   .6775  .4092       .103
Wat83  .7577   .6598  .2972       .126
Wat84  .0722   .6223  .1897       .108
Wat85  .5205   .1556  .1892       .156
Wat86  .6604   .6117  .4151       .193
Wat87  .3013   .4441 -.2934       .194
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View JMOL 3-D Structure (permalink)
 
Angarfite
 
Kampf A R, Mills S J, Housley R M, Favreau G, Boulliard J C, Bourgoin V
 
The Canadian Mineralogist 50 (2012) 781-791
Angarfite, NaFe3+5(PO4)4(OH)4*4H2O, a new mineral species from the
Angarf-Sud pegmatite, Morocco: description and crystal structure
Locality: Angarf-Sud pegmatite, Morocco
_database_code_amcsd 0019585
12.7997 17.9081 8.2112 90 90 90 C222_1
atom       x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na     .4776      0      0 .365  .089   .114   .017   .135      0      0   .012
Fe1   .11879      0      0 .961 .0090  .0089  .0080  .0100      0      0  .0002
Mg1   .11879      0      0 .039 .0090  .0089  .0080  .0100      0      0  .0002
Fe2   .13261 .74543 .81131 .656 .0108  .0114  .0122  .0089  .0035  .0011 .00018
Mg2   .13261 .74543 .81131 .344 .0108  .0114  .0122  .0089  .0035  .0011 .00018
Fe3   .12964 .75536 .20026 .762 .0124  .0107  .0161  .0105  .0024 -.0004 .00245
Mg3   .12964 .75536 .20026 .238 .0124  .0107  .0161  .0105  .0024 -.0004 .00245
P1    .96324 .84964 .98805      .0103  .0097  .0092  .0119 -.0012  .0006 -.0011
P2    .29583 .14343 .00075      .0108  .0109  .0108  .0109 -.0016  .0003 -.0003
O1     .8939 .82487  .8488      .0175  .0162  .0172  .0189  .0008 -.0053 -.0035
O2     .9975 .93072  .9619      .0148  .0132  .0091  .0220 -.0014 -.0010  .0001
O3     .9034 .84281  .1503      .0175  .0170  .0188  .0169  .0004  .0041 -.0016
O4    .06196 .79926  .9985      .0133  .0125  .0139  .0136  .0034 -.0001  .0006
O5    .22146 .07858  .0180      .0190  .0213  .0139  .0217 -.0061  .0026  .0008
O6    .40855 .11783  .9994      .0242  .0155  .0289  .0281  .0048 -.0005  .0000
O7     .2777 .19970  .1426      .0141  .0153  .0145  .0124 -.0025 -.0010 -.0016
O8     .2712 .18688  .8404      .0148  .0166  .0156  .0121 -.0010  .0022  .0014
Oh1        0  .6997    .25      .0168   .016  .0150  .0196      0  .0041      0
H1     -.007   .658   .186   .5  .020
Oh2        0  .6900    .75      .0201   .018  .0205   .021      0 -.0011      0
H2     -.036   .676   .840   .5  .024
Oh3    .1702 .68182  .0128      .0225  .0290  .0198  .0187 -.0009  .0012 -.0025
H3      .237   .669   .002       .027
OW1    .1272 .98473  .2488      .0180  .0238  .0158  .0144  .0018  .0040  .0032
HW1A    .102 1.0160   .315       .022
HW1B    .112  .9381   .268       .022
Wat2A  .6548  .0335   .136  .50  .092
Wat2B   .604  .0076   .214  .50  .177
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Jacquesdietrichite
 
Kampf A R, Favreau G
 
European Journal of Mineralogy 16 (2004) 361-366
Jacquesdietrichite, Cu2[BO(OH)2](OH)3, a new mineral from the
Tachgagalt mine, Morocco: Description and crystal structure
Locality: Tachgagalt mine, Morocco
_database_code_amcsd 0007064
9.455 5.866 8.668 90 90 90 Pnma
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu   .2489 .0019 .9249 .0113  .0122  .0039  .0178  .0002 -.0053  .0004
B     .015   .25  .172  .004
O1   .0897 .0534 .1781  .009
O2   .3629   .25 .0044  .009
O3   .3464   .75 .0221  .007
O4   .3707   .25 .3501  .011
O5   .3656   .75 .3304  .005
H1    .018  .966  .188   .05
H2    .428   .25  .072   .05
H3    .435   .75  .004   .05
H5    .384   .75  .235   .05
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Guanacoite
 
Witzke T, Kolitsch U, Krause W, Wiechowski A, Medenbach O, Kampf A R,
Steele I M, Favreau G
 
European Journal of Mineralogy 18 (2006) 813-821
Guanacoite, Cu2Mg2(Mg0.5Cu0.5)(OH)4(H2O)4(AsO4)2, a new arsenate mineral
species from the El Guanaco Mine, near Taltal, Chile: Description and crystal structure
Locality: El Guanaco Mine, Taltal, Chile
_database_code_amcsd 0007188
5.475 16.865 6.915 90 99.80 90 P2_1/c
atom        x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Cu1         0       0      0 .504 .00995  .0083  .0107  .0109  .00063 .00163  .00220
MgCu1       0       0      0 .496 .00995  .0083  .0107  .0109  .00063 .00163  .00220
Cu2    .48613 .061215 .81351      .01084 .00813 .00980 .01437  .00096 .00132  .00045
Mg3   -.03662  .12866 .66179 .961  .0108  .0095  .0127  .0105  -.0001  .0024  -.0010
CuMg3 -.03662  .12866 .66179 .039  .0108  .0095  .0127  .0105  -.0001  .0024  -.0010
As     .38336 .117186 .33611      .00885 .00849 .00944 .00868 -.00036 .00163 -.00005
O1      .3498  .04317  .1671       .0138  .0188  .0095  .0125   .0021  .0007  -.0023
O2      .6149  .09660  .5199       .0150  .0103  .0210  .0123   .0001 -.0018   .0028
O3      .1144  .13312  .4139       .0156  .0098  .0246  .0133   .0036  .0047   .0021
O4      .4383  .19887  .2077       .0139  .0169  .0101  .0155  -.0008  .0047   .0019
Oh5     .1484  .02198  .7504       .0114  .0111  .0106  .0124  -.0003  .0017  -.0026
Oh6     .8180  .10178  .9159       .0116  .0110  .0115  .0122   .0002  .0021  -.0019
Ow1     .3132  .16615  .8361       .0118  .0130  .0090  .0134  -.0006  .0024   .0015
Ow2     .8780  .25109  .1683       .0165  .0118  .0141  .0228  -.0016  .0010   .0036
H1       .137   -.007   .693        .029
H2       .817    .129   .971        .025
H3       .354    .203   .789        .029
H4       .340    .177   .963        .032
H5       .968    .224   .235        .033
H6       .735    .241   .178        .033
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Afmite
 
Kampf A R, Mills S J, Rossman G R, Steele I M, Pluth J J, Favreau G
 
European Journal of Mineralogy 23 (2011) 269-277
Afmite, Al3(OH)4(H2O)3(PO4)(PO3OH)*H2O,a new mineral from Fumade, Tarn, France:
description and crystal structure
Locality: Fumade, Tarn, France
T = 298 K
_database_code_amcsd 0018452
7.386 7.716 11.345 99.773 91.141 115.58 P-1
atom      x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Al1   .1864 .8305 .7126 .026   .031   .008   .035   .004   .004   .011
Al2   .2134 .4544 .6879 .024   .019   .031   .022   .011   .001   .007
Al3   .3042 .8575 .2972 .018   .012   .017   .022   .003   .004   .005
P1    .3282 .1414 .5440 .018   .017   .014   .022   .007   .001   .001
P2    .0633 .1507 .8565 .027   .022   .027   .029   .008   .006   .005
O1    .1858 .9718 .5971 .024   .014   .051   .018   .020   .010   .021
O2    .3240 .0802 .4091 .030   .010   .040   .031   .002   .011   .009
O3    .5444 .2156 .6007 .031   .048   .017   .034   .019  -.002   .003
O4    .2677 .3112 .5576 .022   .022   .032   .021   .019  -.011   .013
O5    .2163 .3095 .8013 .020   .029   .000   .031   .005   .005   .004
O6    .1041 .9730 .8389 .024   .030   .026   .032   .024   .011   .015
O7    .8437 .0943 .8169 .016   .010   .017   .032   .009   .016   .020
OH8   .1061 .2342 .9962 .021   .020   .015   .026   .005  -.001   .005
OH9   .2352 .6431 .6019 .027   .038   .032   .031   .032   .014   .006
OH10  .9288 .3042 .6407 .027   .021   .025   .027   .002   .010   .008
OH11  .1502 .6327 .8078 .022   .015   .013   .035  -.001   .002   .015
OH12  .4622 .9848 .7763 .034   .013   .030   .037  -.006   .014  -.003
Wat13 .5098 .6040 .7443 .027   .022   .035   .020   .012  -.003   .001
Wat14 .8918 .6597 .6523 .026   .018   .005   .038  -.011   .008   .004
Wat15 .2589 .6128 .1767 .029   .031   .026   .050   .027   .018   .022
Wat16 .4778 .7673 .9921 .052   .043   .048   .043   .001   .005   .005
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Maghrebite
 
Meisser N, Brugger J, Krivovichev S, Armbruster T, Favreau G
 
European Journal of Mineralogy 24 (2012) 717-726
Description and crystal structure of maghrebite, MgAl2(AsO4)2(OH)2*8H2O,
from Aghbar, Anti-Atlas, Morocco: first arsenate in the laueite mineral group
Locality: Aghbar, Anti-Atlas, Morocco
_database_code_amcsd 0019348
5.4363 10.500 7.075 97.701 110.295 102.021 P-1
atom       x       y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg        .5      .5       0 .0133  .0093  .0119  .0235  .0074  .0079  .0082
Al1        0       0      .5 .0108  .0074  .0146  .0131  .0060  .0043  .0059
Al2        0       0       0 .0113  .0072  .0160  .0142  .0074  .0045  .0071
As   -.51690 -.16695 -.92788 .0130  .0077  .0174  .0178  .0081  .0054  .0083
Oh1   -.1279   .0075  -.2847 .0148   .010   .023   .015   .009   .004   .009
O2    -.3119  -.1497 -1.0633 .0146   .011   .018   .019  .0075   .008  .0056
O3    -.3702  -.0666  -.6885 .0158   .006   .019   .023  .0061   .004   .007
O4    -.8092  -.1268 -1.0603 .0162   .008   .028   .018   .013   .004   .011
O5    -.6033  -.3275  -.9118 .0193   .013   .018   .029   .006   .009   .008
Ow6   -.0222   .1851  -.5307 .0198   .018   .024   .021   .011   .008   .006
Ow7   -.5981  -.3076  -.5051 .0283   .024   .036   .032   .013   .015   .014
Ow8   -.1690  -.3876  -.0435 .0334   .015   .030   .063   .011   .017   .021
Ow9   -.2589  -.4878  -.6870 .0319   .028   .031   .033   .010   .006   .009
H1     -.110    .160   -.681   .05
H2      .025   -.384    .004   .13
H3     -.166    .210   -.495   .12
H4     -.453   -.228   -.416   .05
H5     -.305   -.536   -.589   .07
H6     -.210   -.400   -.596   .04
H7     -.580   -.316   -.639   .04
H8     -.237   -.309   -.050   .08
H9     -.320    .000   -.361   .12
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Parnauite
Download hom/parnauite.pdf
Mills S J, Kampf A R, McDonald A M, Bindi L, Christy A G, Kolitsch U, Favreau G
 
European Journal of Mineralogy 25 (2013) 693-704
The crystal structure of parnauite: a copper arsenate-sulphate
with translational disorder of structural rods
Locality: Majuba Hill, Nevada, USA
_database_code_amcsd 0020147
3.0113 14.259 14.932 90 90 90 Pmn2_1
atom   x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1    0  .1379  .2337     .0170  .0096  .0332  .0082      0      0  .0020
Cu2   .5 -.2549  .0515     .0244  .0228  .0326  .0176      0      0 -.0008
Cu3    0 -.3268  .8733     .0222  .0150  .0334  .0183      0      0  .0016
Cu4   .5  .0716  .0548     .0242  .0135   .051  .0082      0      0 -.0035
Cu5    0 -.2118  .2232  .5  .048   .070   .047   .026      0      0  -.004
Cu6    0  .0423 -.1297  .5 .0180   .025   .028   .001      0      0  -.002
As1    0 -.1059  .1853  .5 .0257   .029   .030   .018      0      0  -.004
As2    0 -.0780 -.0789  .5 .0154   .012   .022   .012      0      0  -.001
O1    .5  .1721  .1517      .016
O2     0 -.0875 -.1905      .025
O3     0  .0064  .1356      .029
O4     0 -.1956 -.0236      .044
O5    .5 -.3575 -.0423      .026
O6    .5 -.1605  .1511      .033
O7     0  -.298   .119      .084
O8    .5 -.0191 -.0467      .029
O9     0 -.1060  .3002      .044
O10    0  .2927  .2970      .017
O11    0   .142  -.020      .087
Wat1   0   .396   .061      .129
Wat2   0  -.500   .830      .109
Wat3   0  -.503   .177       .17
Wat4   0  -.316   .310      .150
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Parnauite
Download hom/parnauite.pdf
Mills S J, Kampf A R, McDonald A M, Bindi L, Christy A G, Kolitsch U, Favreau G
 
European Journal of Mineralogy 25 (2013) 693-704
The crystal structure of parnauite: a copper arsenate-sulphate
with translational disorder of structural rods
Locality: Cap Garonne, Var, France
_database_code_amcsd 0020148
3.0088 14.212 14.890 90 90 90 Pmn2_1
atom   x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1    0  .1382  .2329     .0322   .019   .062   .015      0      0   .006
Cu2   .5 -.2571  .0528     .0410   .043   .052   .028      0      0  -.005
Cu3    0 -.3280  .8717     .0380   .025   .074   .015      0      0  -.001
Cu4   .5  .0714  .0559     .0431   .023   .090   .016      0      0   .000
Cu5    0 -.2135  .2260  .5  .062   .072   .073   .041      0      0   .006
Cu6    0  .0401 -.1313  .5  .051   .064   .072   .016      0      0  -.023
As1    0 -.1062  .1873  .5  .043   .037   .074   .019      0      0  -.007
As2    0 -.0777 -.0768  .5  .031   .038   .035   .019      0      0  -.003
O1    .5   .164   .147      .037
O2     0  -.085  -.186      .032
O3     0   .014   .129      .036
O4     0  -.187  -.019      .073
O5    .5 -.3589 -.0478      .017
O6    .5  -.168   .148      .053
O7     0  -.309   .121      .082
O8    .5  -.021  -.049      .031
O9     0  -.107   .303      .070
O10    0   .294   .298      .039
O11A   0   .185  -.040 .15   .08
O11B   0   .115  -.020 .85  .085
Wat1   0  -.320   .335  .5   .12
Wat2   0   .393   .051  .5  .036
Wat3   0  -.501   .823 .15  .044
Wat4A  0  -.377   .146 .15   .06
Wat4B  0  -.482   .163 .35   .03
Wat5  .5  -.453  -.120  .5  .034
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Parnauite
Download hom/parnauite.pdf
Mills S J, Kampf A R, McDonald A M, Bindi L, Christy A G, Kolitsch U, Favreau G
 
European Journal of Mineralogy 25 (2013) 693-704
The crystal structure of parnauite: a copper arsenate-sulphate
with translational disorder of structural rods
Note: theoretical data
_database_code_amcsd 0020149
6.02 13.99 15.42 90 90 90.01 P2_1
atom      x     y     z occ
As1   .8750 .8941 .1856
As2   .8750 .9220 .9215
Cu1   .8750 .1382 .2334
Cu2   .1250 .7450 .0516
Cu3   .8750 .6733 .8732
Cu4   .1250 .0716 .0551  .5
Cu5   .3750 .7884 .2232
Cu6   .3750 .0429 .8701
Cu1a  .3750 .1382 .2334
Cu2a  .6250 .7450 .0516  .5
Cu3a  .3750 .6733 .8732
Cu4a  .6250 .0716 .0551
O1    .1250 .1717 .1526
O2    .8750 .9121 .8114
O3    .8750 .0081 .1330
O4    .8750 .8082 .9732
O5    .1250 .6438 .9568
O6    .1250 .8391 .1482
O7    .8750 .6960 .1210  .5
O8    .1250 .9784 .9534
O9    .8750 .8931 .3025
O10   .8750 .2934 .2978
O11   .8750 .1410 .9810  .5
O12   .6250 .5500 .0700  .5
O13   .6250 .2950 .0350  .5
O1a   .6250 .1717 .1526
O2a   .3750 .9121 .8114
O3a   .3750 .0081 .1330
O4a   .3750 .8082 .9732
O5a   .6250 .6438 .9568
O6a   .6250 .8391 .1482
O7a   .3750 .6960 .1210  .5
O7ab  .4250 .6800 .1000  .5
O7b   .8300 .6800 .1000
O8a   .6250 .9784 .9534
O9a   .3750 .8931 .3025
O10a  .3750 .2934 .2978
O11a  .3750 .1410 .9810  .5
O11ab .4250 .1450 .0300  .5
O11b  .8250 .1450 .0300  .5
OW1   .1250 .3980 .0580
OW2   .8750 .5050 .8360
OW3   .1250 .4980 .1720
OW4   .8750 .6838 .3103
OW1a  .6250 .3980 .0580 .5
OW2a  .3750 .5050 .8360
OW3a  .6250 .4980 .1720 .5
OW4a  .3750 .6838 .3103
S1    .6250 .6500 .0550 .5
S2    .6250 .1950 .0580 .5
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Takovite
Download hom/takovite.pdf
Mills S J, Whitfield P S, Kampf A R, Wilson S A, Dipple G M, Raudsepp M, Favreau G
 
Journal of Geosciences 58 (2012) 273-279
Contribution to the crystallography of hydrotalcites:
the crystal structures of woodallite and takovite
Note: polytype 3R
Note: calculated chemical formula differs from expected
Locality: Agoudal mine, Bou Azzer district, Tazenakht, Morocco
_database_code_amcsd 0019806
3.0290 3.0290 22.5995 90 90 120 R-3m
atom    x    y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ni      0    0      0 .623 .0095  .0077  .0077  .0132 .00387      0      0
Al      0    0      0 .377 .0095  .0077  .0077  .0132 .00387      0      0
C     1/3  2/3  .4992  .17  .063   .074   .074   .040   .037      0      0
O1    1/3  2/3 .04374      .0160  .0178  .0178  .0124  .0089      0      0
O2   .168 .168     .5  .17  .036   .040   .040   .022   .015  .0006 -.0006
H     1/3  2/3  .0822       .019
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Woodallite
Download hom/woodallite.pdf
Mills S J, Whitfield P S, Kampf A R, Wilson S A, Dipple G M, Raudsepp M, Favreau G
 
Journal of Geosciences 58 (2012) 273-279
Contribution to the crystallography of hydrotalcites:
the crystal structures of woodallite and takovite
Note: polytype 3R
Note: calculated chemical formula differs from expected
Locality: Mount Keith Nickel Mine, Western Australia, Australia
_database_code_amcsd 0019807
3.10124 3.10124 23.6817 90 90 120 R-3m
atom     x     y       z   occ Biso
Mg1      0     0       0   .75 1.06
Cr       0     0       0  .124 1.06
Al       0     0       0  .039 1.06
Fe       0     0       0  .087 1.06
O1     1/3   2/3 .041590       1.06
H1     1/3   2/3  .08168       1.06
O2   .3378 .3378      .5 .1419  2.0
C1       0     0      .5   .07  2.0
Cl1      0     0      .5   .11  2.0
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Bendadaite
 
Kolitsch U, Atencio D, Chukanov N V, Zubkova N V, Menezes L A D, Coutinho J M V,
Birch W D, Schluter J, Pohl D, Kampf A R, Steele I M, Favreau G, Nasdala L,
Mockel S, Giester G, Pushcharovsky D Y
 
Mineralogical Magazine 74 (2010) 469-486
Bendadaite, a new iron arsenate mineral of the arthurite group
Locality: Almerindo mine, Linopolis, Minas Gerais, Brazil
_database_code_amcsd 0015896
10.200 9.718 5.5432 90 94.05 90 P2_1/c
atom        x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Fe(1)      .0      .0     .0 .948 .01304 .01469 .01264 .01210 -.00285 .00241 -.00171
Fe(2)  .45715  .13679 .33999 .931 .00815 .01042 .00689 .00716  .00032 .00074  .00007
Al(2)  .45715  .13679 .33999 .040 .00815 .01042 .00689 .00716  .00032 .00074  .00007
As    .298182 .426870 .32898 .741 .00792 .00861 .00787 .00738  .00010 .00130  .00012
P     .298182 .426870 .32898 .263 .00792 .00861 .00787 .00738  .00010 .00130  .00012
O(1)   .39899  .48388 .11976       .0122  .0136  .0117  .0116  -.0013  .0025  -.0014
O(2)   .35684  .48686 .59650       .0137  .0166  .0126  .0117  -.0005 -.0010   .0010
O(3)   .15115  .48741  .2615       .0179  .0161  .0207  .0170   .0015  .0028   .0016
O(4)   .29959  .25662 .32143       .0140  .0160  .0125  .0136   .0026  .0007  -.0004
Oh     .54491  .23380 .08027       .0140  .0167  .0130  .0124   .0034  .0033   .0026
Ow(1)  .12925 -.09593  .2979       .0241  .0213  .0304  .0205  -.0039  .0002  -.0015
Ow(2)  .04589  .18779  .1498       .0298  .0248  .0224  .0420  -.0031  .0008  -.0145
H        .586    .176   .999        .039
H11      .208    .915   .262        .057
H12      .128    .941   .456        .056
H21      .118    .211   .226        .061
H22      .992    .247   .181        .057
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Bariopharmacoalumite
 
Mills S J, Rumsey M S, Favreau G, Spratt J, Raudsepp M, Dini M
 
Mineralogical Magazine 75 (2011) 135-144
Bariopharmacoalumite, a new mineral species from Cap Garonne, France and Mina Grande, Chile
Locality: Cap Garonne, France
_database_code_amcsd 0018374
7.772 7.772 7.772 90 90 90 P-43m
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
As1     .5     0     0     .0315  .0258  .0344  .0344      0      0      0
Al1  .1421 .1421 .1421 .78  .028   .028   .028   .028 -.0039 -.0039 -.0039
Fe1  .1421 .1421 .1421 .22  .028   .028   .028   .028 -.0039 -.0039 -.0039
O1   .1259 .3809 .1259      .038   .036   .036   .043  -.004   .004   .004
O2   .8881 .8881 .8881      .026
H2    .829  .829  .829      .031
Ba1      0    .5    .5 .17  .049
O3      .5  .120    .5 .19  .017
O4    .686  .686  .686 .44  .051
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Bariopharmacoalumite
 
Mills S J, Rumsey M S, Favreau G, Spratt J, Raudsepp M, Dini M
 
Mineralogical Magazine 75 (2011) 135-144
Bariopharmacoalumite, a new mineral species from Cap Garonne, France and Mina Grande, Chile
Locality: Mina Grande, Chile
_database_code_amcsd 0018375
7.850 7.850 7.850 90 90 90 P-43m
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
As1     .5     0     0     .0237   .019  .0259  .0259      0      0      0
Al1  .1427 .1427 .1427 .58 .0115  .0115  .0115  .0115 -.0017 -.0017 -.0017
Fe1  .1427 .1427 .1427 .42 .0115  .0115  .0115  .0115 -.0017 -.0017 -.0017
O1    .127  .393  .127      .040   .047   .026   .047   .001   .009   .001
O2   .8878 .8878 .8878      .023   .023   .023   .023  -.006  -.006  -.006
H2    .829  .829  .829      .028
Ba1      0    .5    .5 .17  .031
O3      .5  .137    .5  .2   .02
O4    .690  .690  .690  .2   .02
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Matulaite
Download hom/matulaite.pdf
Kampf A R, Mills S J, Rumsey M S, Spratt J, Favreau G
 
Mineralogical Magazine 76 (2012) 517-534
The crystal structure determination and redefinition of
matulaite, Fe3+Al7(PO4)4(PO3OH)2(OH)8(H2O)8*8H2O
Locality: Bachman mine, Hellertown, Northampton County, Pennsylvania, USA
_database_code_amcsd 0018885
10.604 16.608 20.647 90 98.848 90 P2_1/n
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe    .5012 .84428 .24566 .71 .0372   .030   .025   .059 -.0006  .0158 -.0004
Al    .5012 .84428 .24566 .29 .0372   .030   .025   .059 -.0006  .0158 -.0004
Al1   .3876  .0873  .3597     .0383   .026   .028   .062  -.007   .011  -.002
Al2   .2319  .0902  .2028     .0353   .024   .033   .050  -.007   .009   .004
Al3   .1005  .9439  .1514     .0448   .040   .038   .060  -.001   .017   .004
Al4  -.0023  .8432  .2441     .0442   .036   .030   .071   .000   .021   .001
Al5   .8992  .7481  .3413     .0419   .036   .031   .059  -.002   .008  -.010
Al6   .7292  .0974  .2053     .0334   .028   .020   .056  -.002   .019   .001
Al7   .6080  .5915  .1391     .0387   .027   .029   .065   .001   .021   .000
P1    .3633  .6817  .1786     .0410   .031   .039   .057   .000   .021   .002
P2    .6361  .0028  .3210     .0445   .033   .031   .072   .001   .015   .000
P3    .2521  .9354  .2955     .0438   .038   .041   .055  -.008   .015  -.002
P4    .7467  .7492  .1964     .0397   .034   .035   .053  -.003   .016  -.006
P5    .6318  .7209  .3690     .0436   .031   .039   .062   .001   .012   .002
P6    .3725  .9736  .1266     .0434   .036   .038   .060   .002   .019  -.002
O1    .3686  .7705  .1970      .041   .044   .001   .077   .007   .004   .003
O2    .4709  .6614  .1386      .044   .035   .029   .069  -.008   .016  -.005
O3    .3784  .6267  .2398      .038   .037   .047   .032  -.011   .013   .006
O4    .2331  .6645  .1354      .037   .030   .027   .055  -.002   .013  -.002
O5    .6341  .9159  .2977      .037   .029   .028   .055  -.006   .006  -.002
O6    .7643  .0173  .3651      .040   .033   .031   .054   .005   .004   .003
O7    .6205  .0618  .2631      .044   .037   .039   .057   .012   .007   .015
O8    .5281  .0186  .3613      .045   .018   .037   .080   .001   .014   .012
O9    .3699  .8847  .2948      .044   .015   .056   .067   .006   .021   .001
O10   .2708  .9990  .3492      .040   .038   .033   .050  -.004   .012  -.003
O11   .1342  .8855  .3046      .045   .040   .050   .048  -.009   .017  -.007
O12   .2200  .9788  .2285      .039   .034   .027   .061  -.012   .023  -.005
O13   .8613  .7966  .1844      .048   .038   .031   .080  -.014   .020   .009
O14   .6300  .8041  .1957      .047   .047   .024   .078   .007   .031  -.003
O15   .7227  .6816  .1450      .046   .035   .040   .067  -.014   .016  -.004
O16   .7807  .7094  .2660      .044   .045   .045   .042  -.008   .005   .003
O17   .5406  .7605  .3166      .041   .028   .017   .078   .003   .011   .006
O18   .7611  .7638  .3867      .042   .036   .019   .073   .000   .019  -.006
O19   .6514  .6320  .3513      .041   .045   .000   .081   .002   .026   .001
Oh20  .5710  .7251  .4327      .043   .032   .036   .068  -.001   .025  -.002
H20    .497   .706   .442      .052
O21   .4658  .9275  .1770      .048   .048   .031   .065   .004   .010  -.012
O22   .3512  .0605  .1473      .044   .043   .034   .060   .011   .017  -.001
O23   .2430  .9307  .1086      .045   .029   .046   .064   .001   .018  -.001
Oh24  .4341  .9799  .0634      .057   .053   .049   .074   .010   .028  -.011
H24    .497   .952   .050      .068
Oh25  .3766  .1063  .2680      .040   .039   .010   .071  -.010   .010   .003
H25    .405   .156   .263      .048
Oh26  .0935  .0554  .1400      .045   .053   .035   .051  -.010   .019  -.007
H26    .105   .052   .098      .054
Oh27 -.0349  .9436  .2045      .049   .019   .032   .103   .006   .027   .042
H27   -.115   .926   .207      .059
Oh28 1.0297  .7445  .2869      .041   .023   .034   .063   .004  -.008   .001
H28   1.079   .704   .306      .050
Oh29  .6264  .5779  .2317      .043   .031   .021   .082   .004   .023  -.001
H29    .559   .606   .239      .052
Oh30 -.1037  .8554  .3109      .042   .045   .022   .061  -.001   .013  -.001
H30   -.165   .893   .296      .050
Oh31  .9029  .6380  .3564      .045   .038   .031   .068  -.011   .014   .008
H31    .975   .609   .363      .054
Oh32  .1051  .8351  .1783      .037   .021   .045   .053  -.004   .030   .001
H32    .176   .809   .169      .044
OW33  .5830  .5976  .0447      .049   .044   .042   .060  -.006   .008  -.009
H33A   .636   .626   .022      .059
H33B   .529   .571   .014      .059
OW34  .4867  .5005  .1236      .048   .043   .033   .070  -.004   .018   .013
H34A   .409   .478   .127      .057
H34B   .545   .471   .150      .057
OW35  .5149  .1740  .3832      .057   .039   .040   .096  -.012   .028  -.025
H35A   .594   .169   .373      .068
H35B   .494   .226   .381      .068
OW36  .2286  .2019  .1676      .050   .051   .045   .057   .013   .012   .002
H36A   .150   .207   .145      .061
H36B   .247   .149   .171      .061
OW37 1.0154  .7719  .4166      .056   .060   .036   .073  -.003   .012   .006
H37A  1.068   .814   .425      .068
H37B  1.017   .745   .454      .068
OW38 -.0100  .9234  .0741      .060   .064   .032   .082   .003   .005  -.002
H38A  -.031   .968   .051      .072
H38B  -.007   .882   .048      .072
OW39  .3895  .0707  .4530      .045   .049   .028   .059  -.005   .012  -.015
H39A   .450   .083   .487      .054
H39B   .400   .018   .444      .054
OW40  .7240  .9903  .1641      .050   .044   .021   .090   .004   .024  -.006
H40A   .656   .961   .173      .060
H40B   .776   .955   .148      .060
OW41  .7157  .7145  .5412      .073   .079   .060   .087   .001   .035   .002
H41A   .693   .736   .578      .088
H41B   .797   .730   .540      .088
OW42  .8197  .9077  .4752      .066   .044   .078   .086   .007   .036   .013
H42A   .736   .912   .478      .080
H42B   .826   .915   .432      .080
OW43  .5305  .1139  .5613      .067   .047   .078   .077   .009   .017   .007
H43A   .538   .099   .604      .080
H43B   .611   .126   .554      .080
OW44  .7394  .6636 -.0272      .081   .068   .088   .088   .019   .018   .016
H44A   .741   .671  -.070      .097
H44B    .77   .614  -.016      .097
OW45  .9833  .7215  .5366      .098   .124   .057   .121  -.030   .038  -.015
H45A  1.047   .685   .545      .118
H45B   .911   .695   .522      .118
OW46 -.1771  .0363  .0331      .085   .086   .072   .093   .004   .000   .012
H46A  -.261   .038   .039      .102
H46B  -.176   .062  -.007      .102
OW47 -.1552  .8153 -.0063      .092   .080   .075   .111  -.020  -.010  -.019
H47A   -.19   .863   .004      .110
H47B   -.13   .788   .031      .110
OW48   .352  .0974 -.0218      .113   .123   .089   .126   .029   .020   .003
H48A    .34   .074  -.062      .135
H48B    .38   .057   .008      .135
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Zincalstibite
 
Mills S J, Christy A G, Kampf A R, Housley R M, Favreau G, Boulliard J C, Bourgoin V
 
Mineralogical Magazine 76 (2012) 1337-1345
Zincalstibite-9R: the first nine-layer polytype with the layered double
hydroxide structure-type
Locality: Monte Avanza mine, Udine Province, Italy
_database_code_amcsd 0019586
5.340 5.340 88.01 90 90 120 R-3
atom     x      y       z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
ZnM1   1/3    2/3     1/6 .70 .036   .030   .030   .049   .015      0      0
AlM1   1/3    2/3     1/6 .30 .036   .030   .030   .049   .015      0      0
ZnM2     0      0  .16691 .76 .036   .030   .030   .048  .0151      0      0
AlM2     0      0  .16691 .24 .036   .030   .030   .048  .0151      0      0
ZnM3   2/3    1/3  .05575 .73 .036   .029   .029   .049   .015      0      0
AlM3   2/3    1/3  .05575 .27 .036   .029   .029   .049   .015      0      0
CuM4     0      0  .05535 .74 .033   .027   .027   .045  .0135      0      0
AlM4     0      0  .05535 .26 .033   .027   .027   .045  .0135      0      0
CuM5   1/3    2/3  .05548 .69 .031   .026   .026   .042  .0131      0      0
AlM5   1/3    2/3  .05548 .31 .031   .026   .026   .042  .0131      0      0
Sb1      0      0  .11113  .5 .041   .043   .043   .037  .0217      0      0
Sb2    2/3    1/3 -.00001  .5 .075   .076   .076   .074  .0379      0      0
Sb3    1/3    2/3  .11114  .5 .018   .020   .020   .015  .0099      0      0
OH1   .003   .335  .15519     .043   .033   .039   .058   .018   .003   .002
OH2   .664  -.003  .06687     .050   .041   .038   .071   .020   .000  -.001
OH3   .666   .667  .04421     .049   .036   .037   .071   .015   .002  -.001
OH4   .193  -.140  .12495  .5 .059
OH5   .668   .863  .09753  .5 .059
OH6   .000   .520 -.01376  .5 .066
OH4'  .479   .011   .1244 .25 .036
OH5'  .531   .014   .0980 .25 .045
OH6'  .143   .810  -.0140 .25 .033
OH4"  .342   .150   .1246 .25 .068
OH5"  .806   .148   .0976 .25 .065
OH6"  .860   .666  -.0140 .25 .041
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Omsite
 
Mills S J, Kampf A R, Housley R M, Favreau G, Pasero M, Biagioni C,
Merlino S, Berbain C, Orlandi P
 
Mineralogical Magazine 76 (2012) 1347-1354
Omsite, (Ni,Cu)2Fe3+(OH)6[Sb(OH)6], a new member of the cualstibite group
from Oms, France
Locality: Oms, France
_database_code_amcsd 0019587
5.3506 5.3506 19.5802 90 90 120 P-3
atom      x     y     z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sb1       0     0     0      .040   .041   .041   .038   .021      0      0
Sb2     2/3   1/3 .4999 .423 .036   .040   .040   .027   .020      0      0
As2     2/3   1/3 .4999 .077 .036   .040   .040   .027   .020      0      0
NiM1      0     0 .2519 .377 .023   .022   .022   .025   .011      0      0
CuM1      0     0 .2519 .228 .023   .022   .022   .025   .011      0      0
FeM1      0     0 .2519 .358 .023   .022   .022   .025   .011      0      0
MgM1      0     0 .2519 .037 .023   .022   .022   .025   .011      0      0
NiM2    2/3   1/3 .2488 .377 .021   .020   .024   .024   .010      0      0
CuM2    2/3   1/3 .2488 .228 .021   .020   .024   .024   .010      0      0
FeM2    2/3   1/3 .2488 .358 .021   .020   .024   .024   .010      0      0
MgM2    2/3   1/3 .2488 .037 .021   .020   .024   .024   .010      0      0
NiM3    1/3   2/3 .2488 .377 .023   .021   .021   .025   .011      0      0
CuM3    1/3   2/3 .2488 .228 .023   .021   .021   .025   .011      0      0
FeM3    1/3   2/3 .2488 .358 .023   .021   .021   .025   .011      0      0
MgM3    1/3   2/3 .2488 .037 .023   .021   .021   .025   .011      0      0
OH1   -.331  .000 .1960      .020   .005   .008   .048   .004   .001   .001
OH2    .340  .002 .3011      .038   .049   .049   .015   .024  -.001   .001
OH3a   .475  .002  .443  .52 .040   .040   .050   .035   .026   .001  -.006
OH3b   .193 -.136  .443  .25 .040   .040   .050   .035   .026   .001  -.006
OH3b'  .325  .138  .443  .23 .040   .040   .050   .035   .026   .001  -.006
OH4a   .141 -.199  .060  .52 .038   .044   .044   .027   .023  -.004  -.003
OH4b  -.140 -.340  .060  .48 .038   .044   .044   .027   .023  -.004  -.003
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Bariopharmacoalumite
 
Grey I E, Mumme W G, Price J R, Mills S J, Macrae C M, Favreau G
 
Mineralogical Magazine 78 (2014) 851-860
BaCu ordering in bariopharmacoalumite-Q2a2b2c from Cap Garonne, France
Locality: South mine, Cap Garonne, France
_database_code_amcsd 0020526
15.405 15.405 15.553 90 90 90 I-42m
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1       0      0 .25014 .812 .0182  .0154  .0154  .0238 -.0005      0      0
Ba2   .2525     .5      0 .042  .060
Ba3   .2520     .5     .5 .042  .060
Cu       .5      0  .3637 .100  .073
As1  .24522 .24522 -.0006 .945 .0223  .0235  .0235  .0198 -.0147 -.0032 -.0032
Al1  .24522 .24522 -.0006 .055 .0223  .0235  .0235  .0198 -.0147 -.0032 -.0032
As2  .00045 .25021 .25502 .945 .0207  .0148  .0220  .0251  .0010  .0003 -.0004
Al2  .00045 .25021 .25502 .055 .0207  .0148  .0220  .0251  .0010  .0003 -.0004
Al3   .3212  .3212  .3169      .0193  .0175  .0175   .023 -.0010  .0016  .0016
Al4   .8187  .3223  .3203      .0192  .0157  .0139  .0278  .0007 -.0005 -.0011
Al5   .8175  .8175  .3222      .0194  .0162  .0162   .026 -.0006  .0036  .0036
O1A   .3179  .3179  .4358       .029   .029   .029   .029  -.020   .004   .004
O1B   .8091  .3190  .4386      .0254   .029   .019   .028   .006   .000  -.005
O1C   .8104  .8104  .4399       .031   .035   .035   .023  -.024   .000   .000
O2A   .3182  .4399  .3059      .0225   .026   .018   .023   .001  -.002   .002
O2B   .8146  .4401  .3094      .0290   .029   .022   .036   .005  -.007   .000
O2C   .3138  .9386  .3178      .0285   .035   .019   .031   .005  -.013   .001
O2D   .8144  .9368  .3165      .0271   .032   .016   .034   .001  -.009   .002
OH3A  .1919  .1919  .1956       .019   .019   .019   .019  -.004   .003   .003
OH3B  .6946  .1928  .1925      .0211   .021   .013   .030  -.004  -.001  -.001
OH3C  .6946  .6946  .1894       .027   .027   .027   .026  -.003   .003   .003
O4       .5      0    .25 .100  .073
O5       .5      0     .5 .100  .073
Wat1A .0847  .0847  .6133       .034
Wat1B .5844  .5844  .6153       .031
Wat1C .5789  .1392  .5721  .54  .069
Wat1D .5770  .0900  .6180  .46  .069
Wat2A .3077     .5      0  .81 .0302
Wat2B .3094     .5     .5  .81 .0302
Wat3      0      0      0  .21   .06
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Total number of retrieved datasets: 18
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